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CAS 111043-50-6 1-[(4-Chlorophenyl)methyl]-3-azetidinol molecular structure lightbox
CAS RN: 111043-50-6

1-[(4-Chlorophenyl)methyl]-3-azetidinol

  • Product code: SSC-011931
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 111043-50-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

111043-50-6 / 1-[(4-chlorophenyl)methyl]azetidin-3-ol

1-[(4-Chlorophenyl)methyl]-3-azetidinol | 1-(4-Chlorobenzyl)azetidin-3-ol | 1-[(4-chlorophenyl)methyl]azetidin-3-ol

Standard CAS: 111043-50-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
111043-50-6
Multi CAS
No
Molecular Formula
C10H12ClNO
Molecular Weight
197.660000
Exact Mass
197.060742
SMILES
C1C(CN1CC2=CC=C(C=C2)Cl)O
InChI
InChI=1S/C10H12ClNO/c11-9-3-1-8(2-4-9)5-12-6-10(13)7-12/h1-4,10,13H,5-7H2
InChIKey
XJIZBIGPVVLRRZ-UHFFFAOYSA-N
Synonyms
1-[(4-Chlorophenyl)methyl]-3-azetidinol 1-(4-Chlorobenzyl)azetidin-3-ol 1-[(4-chlorophenyl)methyl]azetidin-3-ol MFCD12406962 SCHEMBL2918814

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
52.74
TPSA
23.47

LogP / Solubility

WLOGP
1.52
MLOGP
1.33
XLogP3
1.5
Consensus LogP
1.45
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.28
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.44
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.85

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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